Communication: long-lived neutral H2 in hydrogen migration within methanol dication.
J Chem Phys
; 139(18): 181103, 2013 Nov 14.
Article
en En
| MEDLINE
| ID: mdl-24320247
ABSTRACT
The ejection of triatomic hydrogen molecular ions HD2(+) and D3(+) from CD3OH(2+) is investigated by first-principle molecular dynamics simulation. Two C-D chemical bonds are found to be broken to form a neutral D2 moiety that vibrates, rotates, and moves for a relatively long period of time (20-330 fs) towards a transition state leading to the ejection of HD2(+) or D3(+). The formation of such a long-lived neutral D2 moiety within a hydrocarbon molecule interprets well the recent experimental findings of the long lifetime of doubly charged energized hydrocarbon molecules prior to the ejection of H3(+).
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2013
Tipo del documento:
Article
País de afiliación:
Japón